(5Z)-3-(1,3-benzodioxol-5-ylmethyl)-5-[[3-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C33H30N4O5S3 — CID 6193655

About (5Z)-3-(1,3-benzodioxol-5-ylmethyl)-5-[[3-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-3-(1,3-benzodioxol-5-ylmethyl)-5-[[3-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 6193655) has the molecular formula C33H30N4O5S3 and a molecular weight of 658.83 g/mol. Its IUPAC name is (5Z)-3-(1,3-benzodioxol-5-ylmethyl)-5-[[3-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-3-(1,3-benzodioxol-5-ylmethyl)-5-[[3-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 6193655
• Molecular Formula: C33H30N4O5S3
• Molecular Weight: 658.83 g/mol
• Exact Mass: 658.14
• IUPAC Name: (5Z)-3-(1,3-benzodioxol-5-ylmethyl)-5-[[3-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CC1CCN(S(=O)(=O)c2cccc(-c3nn(-c4ccccc4)cc3/C=C3\SC(=S)N(Cc4ccc5c(c4)OCO5)C3=O)c2)CC1
• InChI: InChI=1S/C33H30N4O5S3/c1-22-12-14-35(15-13-22)45(39,40)27-9-5-6-24(17-27)31-25(20-37(34-31)26-7-3-2-4-8-26)18-30-32(38)36(33(43)44-30)19-23-10-11-28-29(16-23)42-21-41-28/h2-11,16-18,20,22H,12-15,19,21H2,1H3/b30-18-
• InChIKey: QYKIJQWWHBTKIN-YKQZZPSBSA-N
• XLogP: 6.09
• TPSA: 93.97 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.83
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-(1,3-benzodioxol-5-ylmethyl)-5-[[3-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-3-(1,3-benzodioxol-5-ylmethyl)-5-[[3-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 6193655) is (5Z)-3-(1,3-benzodioxol-5-ylmethyl)-5-[[3-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-3-(1,3-benzodioxol-5-ylmethyl)-5-[[3-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-3-(1,3-benzodioxol-5-ylmethyl)-5-[[3-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CC1CCN(S(=O)(=O)c2cccc(-c3nn(-c4ccccc4)cc3/C=C3\SC(=S)N(Cc4ccc5c(c4)OCO5)C3=O)c2)CC1.

What is the InChIKey of (5Z)-3-(1,3-benzodioxol-5-ylmethyl)-5-[[3-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is QYKIJQWWHBTKIN-YKQZZPSBSA-N. The full InChI is InChI=1S/C33H30N4O5S3/c1-22-12-14-35(15-13-22)45(39,40)27-9-5-6-24(17-27)31-25(20-37(34-31)26-7-3-2-4-8-26)18-30-32(38)36(33(43)44-30)19-23-10-11-28-29(16-23)42-21-41-28/h2-11,16-18,20,22H,12-15,19,21H2,1H3/b30-18-.

What are the key properties of (5Z)-3-(1,3-benzodioxol-5-ylmethyl)-5-[[3-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

(5Z)-3-(1,3-benzodioxol-5-ylmethyl)-5-[[3-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 658.83 g/mol, XLogP of 6.09, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-(1,3-benzodioxol-5-ylmethyl)-5-[[3-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 6193655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).